2-(azepan-1-yl)-2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}acetic acid

• ChemBase ID: 452458
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)C(N1CCCCCC1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)C(N1CCCCCC1)C(=O)O
• InChI: InChI=1S/C19H25N3O3/c1-25-17-8-6-15(7-9-17)13-22-14-16(12-20-22)18(19(23)24)21-10-4-2-3-5-11-21/h6-9,12,14,18H,2-5,10-11,13H2,1H3,(H,23,24)
• InChIKey: SAMSMFBQPNUOAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}acetic acid
• IUPAC Traditional name: azepan-1-yl({1-[(4-methoxyphenyl)methyl]pyrazol-4-yl})acetic acid
• Synonyms: azepan-1-yl[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4513028
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16389771
• LogD (pH = 7.4): 0.16087507
• Log P: 0.16384973
• Molar Refractivity: 107.1528 cm^3
• Polarizability: 37.04719 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.65
• LOG S: -6.04
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 6